(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide

C34H36N2O3 — CID 11477925

IUPAC(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccccc1OCC(O)CN1CCC(c2ccc3ccccc3c2)CC1)c1ccccc1
InChIInChI=1S/C34H36N2O3/c1-35(31-12-3-2-4-13-31)34(38)18-17-28-10-7-8-14-33(28)39-25-32(37)24-36-21-19-27(20-22-36)30-16-15-26-9-5-6-11-29(26)23-30/h2-18,23,27,32,37H,19-22,24-25H2,1H3/b18-17+
InChIKeyZXURMRFAXFYMAD-ISLYRVAYSA-N
MW520.67 g/mol
LogP6.14
Rot. Bonds9

About (E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide

(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide (PubChem CID 11477925) has the molecular formula C34H36N2O3 and a molecular weight of 520.67 g/mol. Its IUPAC name is (E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
PubChem CID11477925
Molecular FormulaC34H36N2O3
Molecular Weight520.67 g/mol
Exact Mass520.27
IUPAC Name(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccccc1OCC(O)CN1CCC(c2ccc3ccccc3c2)CC1)c1ccccc1
InChIInChI=1S/C34H36N2O3/c1-35(31-12-3-2-4-13-31)34(38)18-17-28-10-7-8-14-33(28)39-25-32(37)24-36-21-19-27(20-22-36)30-16-15-26-9-5-6-11-29(26)23-30/h2-18,23,27,32,37H,19-22,24-25H2,1H3/b18-17+
InChIKeyZXURMRFAXFYMAD-ISLYRVAYSA-N
XLogP6.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
CID 139825583
3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 139825508
3-[2-[2-hydroxy-3-[4-(6-methoxynaphthalen-2-yl)piperidin-1-yl]propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825630
(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one
CID 18446034
(5Z)-5-[[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-2-methyl-3-phenylimidazol-4-one
CID 22729085
3-[2-[2-methoxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825703
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
CID 22729075
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-N,N-dimethyl-1-propan-2-ylindole-2-carboxamide
CID 22729214
(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 18446031
3-[3-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 139825531
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
3-[2-[3-[4-(4-bromophenyl)piperidin-1-yl]-2-hydroxypropoxy]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 139825524

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide (CID 11477925) is (E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide is CN(C(=O)/C=C/c1ccccc1OCC(O)CN1CCC(c2ccc3ccccc3c2)CC1)c1ccccc1.
What is the InChIKey of (E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide?
The InChIKey is ZXURMRFAXFYMAD-ISLYRVAYSA-N. The full InChI is InChI=1S/C34H36N2O3/c1-35(31-12-3-2-4-13-31)34(38)18-17-28-10-7-8-14-33(28)39-25-32(37)24-36-21-19-27(20-22-36)30-16-15-26-9-5-6-11-29(26)23-30/h2-18,23,27,32,37H,19-22,24-25H2,1H3/b18-17+.
What are the key properties of (E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide?
(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide has a molecular weight of 520.67 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide is sourced from PubChem (CID 11477925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).